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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:35 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031039

Secondary Accession Numbers

HMDB31039

Metabolite Identification

Common Name

Heptadecanal

Description

Heptadecanal, also known as margaraldehyde, belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, heptadecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Heptadecanal.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031039
     RDKit          3D
Heptadecanal
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.6217    0.2942    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -0.1571    2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.8719    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.0081    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    1.2312    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    2.0228   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.3346   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    0.8000   -2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.3054   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.7461   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    0.3665   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.8791   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.1432    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.7419    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.2641    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -0.3867    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454   -1.3500    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -1.4948    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    0.0431    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.4072    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.1309    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -0.8625    3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.7322    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -1.7200    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.2944    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.2430   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.6206   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    1.0930    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.8736    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    2.3002   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    3.0307   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.0077   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.4533   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.4896   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.7131   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.2190   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.2472   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -1.5470   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.1665   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.2240   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.0375   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.1812   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.8200   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -0.9513    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.3808    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.4895    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.3356   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    1.1202   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.7570    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -0.9285   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385    0.3785    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -1.9540    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
M  END


  Mrv0541 05061305412D          

 18 17  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031039

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3

> <INCHI_KEY>
PIYDVAYKYBWPPY-UHFFFAOYSA-N

> <FORMULA>
C17H34O

> <MOLECULAR_WEIGHT>
254.4513

> <EXACT_MASS>
254.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53968538612318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecanal

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
6.542535190333334

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
80.75919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031039
     RDKit          3D
Heptadecanal
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.6217    0.2942    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -0.1571    2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.8719    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.0081    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    1.2312    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    2.0228   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.3346   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    0.8000   -2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.3054   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.7461   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    0.3665   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.8791   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.1432    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.7419    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.2641    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -0.3867    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454   -1.3500    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -1.4948    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    0.0431    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.4072    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.1309    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -0.8625    3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.7322    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -1.7200    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.2944    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.2430   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.6206   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    1.0930    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.8736    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    2.3002   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    3.0307   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.0077   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.4533   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.4896   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.7131   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.2190   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.2472   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -1.5470   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.1665   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.2240   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.0375   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.1812   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.8200   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -0.9513    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.3808    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.4895    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.3356   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    1.1202   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.7570    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -0.9285   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385    0.3785    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -1.9540    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0031039
HETATM    1  C1  UNL     1       5.622   0.294   2.224  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.204  -0.157   2.505  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.617  -0.872   1.313  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.567  -0.008   0.084  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.747   1.231   0.247  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.744   2.023  -1.011  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.264   1.335  -2.209  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.906   0.800  -2.370  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.458  -0.305  -1.520  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.976  -0.746  -1.849  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.955   0.367  -1.662  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.965   0.879  -0.245  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.326  -0.143   0.772  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.701  -0.742   0.573  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.789   0.264   0.629  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.127  -0.387   0.415  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.445  -1.350   1.474  1.00  0.00           C  
HETATM   18  O1  UNL     1      -5.747  -1.495   2.439  1.00  0.00           O  
HETATM   19  H1  UNL     1       6.248   0.043   3.128  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.689   1.407   2.121  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.038  -0.131   1.300  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.169  -0.863   3.362  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.626   0.732   2.799  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.312  -1.720   1.075  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.634  -1.294   1.500  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.622   0.243  -0.198  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.190  -0.621  -0.752  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.744   1.093   0.635  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.231   1.874   1.087  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.829   2.300  -1.203  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.240   3.031  -0.861  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.501   2.008  -3.133  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.964   0.453  -2.469  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.817   0.490  -3.461  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.205   1.713  -2.251  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.074  -1.219  -1.808  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.547  -0.247  -0.440  1.00  0.00           H  
HETATM   38  H20 UNL     1      -1.214  -1.547  -1.120  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.058  -1.166  -2.853  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.771   1.224  -2.337  1.00  0.00           H  
HETATM   41  H23 UNL     1      -2.954  -0.038  -1.965  1.00  0.00           H  
HETATM   42  H24 UNL     1      -0.898   1.181  -0.025  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.545   1.820  -0.159  1.00  0.00           H  
HETATM   44  H26 UNL     1      -1.597  -0.951   0.790  1.00  0.00           H  
HETATM   45  H27 UNL     1      -2.366   0.381   1.764  1.00  0.00           H  
HETATM   46  H28 UNL     1      -3.822  -1.489   1.366  1.00  0.00           H  
HETATM   47  H29 UNL     1      -3.739  -1.336  -0.388  1.00  0.00           H  
HETATM   48  H30 UNL     1      -4.637   1.120  -0.071  1.00  0.00           H  
HETATM   49  H31 UNL     1      -4.743   0.757   1.648  1.00  0.00           H  
HETATM   50  H32 UNL     1      -6.154  -0.929  -0.579  1.00  0.00           H  
HETATM   51  H33 UNL     1      -6.938   0.379   0.299  1.00  0.00           H  
HETATM   52  H34 UNL     1      -7.343  -1.954   1.386  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   18   52
END

HMDB0031039
     RDKit          3D
Heptadecanal
 52 51  0  0  0  0  0  0  0  0999 V2000
    5.6217    0.2942    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -0.1571    2.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.8719    1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -0.0081    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    1.2312    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    2.0228   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.3346   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    0.8000   -2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.3054   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -0.7461   -1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    0.3665   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    0.8791   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.1432    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.7419    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.2641    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270   -0.3867    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454   -1.3500    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -1.4948    2.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478    0.0431    3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.4072    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.1309    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -0.8625    3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.7322    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -1.7200    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -1.2944    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    0.2430   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -0.6206   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    1.0930    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.8736    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    2.3002   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    3.0307   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.0077   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    0.4533   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    0.4896   -3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    1.7131   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.2190   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.2472   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -1.5470   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.1665   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.2240   -2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536   -0.0375   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.1812   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    1.8200   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -0.9513    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.3808    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.4895    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.3356   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    1.1202   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.7570    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539   -0.9285   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9385    0.3785    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429   -1.9540    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Heptadecanal	ChEBI
Heptadecan-1-al	ChEBI
Hexadecyl aldehyde	ChEBI
Margaraldehyde	ChEBI
N-Heptadecanal	ChEBI

Chemical Formula

C₁₇H₃₄O

Average Molecular Weight

254.4513

Monoisotopic Molecular Weight

254.26096571

IUPAC Name

heptadecanal

Traditional Name

heptadecanal

CAS Registry Number

629-90-3

SMILES

CCCCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3

InChI Key

PIYDVAYKYBWPPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty aldehydes (LMFA06000097 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031039)
Membrane (HMDB: HMDB0031039)

Biofluid or Excreta

Urine (HMDB: HMDB0031039)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031039)

Source

Endogenous

Endogenous (HMDB: HMDB0031039)

Plant

Plant (HMDB: HMDB0031039)

Animal

Animal (HMDB: HMDB0031039)

Exogenous

Food

Food (HMDB: HMDB0031039)

Fruit

Citrus

Citrus (FooDB: FOOD00859)
Lemon (FooDB: FOOD00054)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031039)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031039)

Cellular process

Cell signaling (HMDB: HMDB0031039)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031039)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031039)

Nutrient

Nutrient (HMDB: HMDB0031039)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031039)

Emulsifier (HMDB: HMDB0031039)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	36 °C	Not Available
Boiling Point	309.00 to 310.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.016 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.537 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	7.88	ALOGPS
logP	6.54	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	80.76 m³·mol⁻¹	ChemAxon
Polarizability	35.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	168.273	31661259
DarkChem	[M-H]-	167.747	31661259
DeepCCS	[M+H]+	170.148	30932474
DeepCCS	[M-H]-	166.128	30932474
DeepCCS	[M-2H]-	203.704	30932474
DeepCCS	[M+Na]+	179.373	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	172.7	32859911
AllCCS	[M+Na-2H]-	174.0	32859911
AllCCS	[M+HCOO]-	175.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptadecanal	CCCCCCCCCCCCCCCCC=O	2276.7	Standard polar	33892256
Heptadecanal	CCCCCCCCCCCCCCCCC=O	1895.2	Standard non polar	33892256
Heptadecanal	CCCCCCCCCCCCCCCCC=O	1925.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heptadecanal,1TMS,isomer #1	CCCCCCCCCCCCCCCC=CO[Si](C)(C)C	2117.6	Semi standard non polar	33892256
Heptadecanal,1TMS,isomer #1	CCCCCCCCCCCCCCCC=CO[Si](C)(C)C	2050.3	Standard non polar	33892256
Heptadecanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2340.1	Semi standard non polar	33892256
Heptadecanal,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2230.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Heptadecanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-7920000000-f022526ccb108687ac78	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptadecanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 10V, Positive-QTOF	splash10-0a4i-0190000000-736b5e4ab685f8652cff	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 20V, Positive-QTOF	splash10-0a4r-8790000000-0e1c1855f62394463489	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 40V, Positive-QTOF	splash10-052f-9520000000-776143c54fbc383ca4f3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 10V, Negative-QTOF	splash10-0udi-0090000000-2dda21d5345d87c18d5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 20V, Negative-QTOF	splash10-0udi-1090000000-515fb5c405c4865c9355	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 40V, Negative-QTOF	splash10-0006-9110000000-e80ca283f547dcfac583	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 10V, Negative-QTOF	splash10-0udi-0090000000-59555612c7578f56627b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 20V, Negative-QTOF	splash10-0udi-0090000000-725ca36a8d937273dfe7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 40V, Negative-QTOF	splash10-0k96-9640000000-e76918ab9bf64ae56e5a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 10V, Positive-QTOF	splash10-0a4i-5290000000-6a49c6da0586ae6da501	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 20V, Positive-QTOF	splash10-0a4i-9200000000-e326e78ae8f06258ae0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptadecanal 40V, Positive-QTOF	splash10-0a4l-9000000000-f008ec884278321922df	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003033

KNApSAcK ID

C00042579

Chemspider ID

64625

KEGG Compound ID

Not Available

BioCyc ID

CPD-14719

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71552

PDB ID

Not Available

ChEBI ID

138631

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1419401

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Heptadecanal (HMDB0031039)

MOL for HMDB0031039 (Heptadecanal)

3D MOL for HMDB0031039 (Heptadecanal)

3D SDF for HMDB0031039 (Heptadecanal)

3D-SDF for HMDB0031039 (Heptadecanal)

PDB for HMDB0031039 (Heptadecanal)

3D PDB for HMDB0031039 (Heptadecanal)

SMILES for HMDB0031039 (Heptadecanal)

INCHI for HMDB0031039 (Heptadecanal)

Structure for HMDB0031039 (Heptadecanal)

3D Structure for HMDB0031039 (Heptadecanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra